Ab-initio study of the structural and optoelectronic properties of BaSe1-xSx alloys

Structural and optoelectronic properties of BaSe and BaS compounds and their ternary mixed crystals BaSe1-xSx for 0 ≤ x ≤ 1 which crystallize in NaCl-type structure (B1) have been studied with density functional theory (DFT) based full-potential linearized augmented plane wave (FP-LAPW) methodology. Structural properties of the binary compounds and their ternary alloys have been investigated using both generalized-gradient approximations...